3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride

C18H14BrClF3N3O2 — CID 21089222

IUPAC3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(N)ccc1F.Cl
InChIInChI=1S/C18H13BrF3N3O2.ClH/c1-9-24-17(27-8-10-2-3-11(20)6-14(10)22)16(19)18(26)25(9)15-7-12(23)4-5-13(15)21;/h2-7H,8,23H2,1H3;1H
InChIKeyLCXMSNCWYOBNBU-UHFFFAOYSA-N
MW476.68 g/mol
LogP4.30
Rot. Bonds4

About 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride

3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride (PubChem CID 21089222) has the molecular formula C18H14BrClF3N3O2 and a molecular weight of 476.68 g/mol. Its IUPAC name is 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
PubChem CID21089222
Molecular FormulaC18H14BrClF3N3O2
Molecular Weight476.68 g/mol
Exact Mass474.99
IUPAC Name3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(N)ccc1F.Cl
InChIInChI=1S/C18H13BrF3N3O2.ClH/c1-9-24-17(27-8-10-2-3-11(20)6-14(10)22)16(19)18(26)25(9)15-7-12(23)4-5-13(15)21;/h2-7H,8,23H2,1H3;1H
InChIKeyLCXMSNCWYOBNBU-UHFFFAOYSA-N
XLogP4.30
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2-fluorophenyl)-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;hydrochloride
CID 22050202
5-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylpyrimidine-2-carboxamide
CID 21089627
5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-[2-fluoro-5-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylpyrimidin-4-one
CID 21089737
4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 21089405
5-bromo-3-(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089575
3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089160
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089201
[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
CID 21089249
N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 69462103
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559
CID 89134455
CID 89134455

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride?
The IUPAC name of 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride (CID 21089222) is 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cc(N)ccc1F.Cl.
What is the InChIKey of 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride?
The InChIKey is LCXMSNCWYOBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O2.ClH/c1-9-24-17(27-8-10-2-3-11(20)6-14(10)22)16(19)18(26)25(9)15-7-12(23)4-5-13(15)21;/h2-7H,8,23H2,1H3;1H.
What are the key properties of 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride?
3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride has a molecular weight of 476.68 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-fluorophenyl)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;hydrochloride is sourced from PubChem (CID 21089222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).